(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one

C44H38F6N2O6 — CID 91885607

IUPAC(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1ccccc1C(F)(F)F)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccccc1C(F)(F)F)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C44H38F6N2O6/c1-19(2)31-23-15-21(5)33(39(55)35(23)25(37(53)41(31)57)17-51-29-13-9-7-11-27(29)43(45,46)47)34-22(6)16-24-32(20(3)4)42(58)38(54)26(36(24)40(34)56)18-52-30-14-10-8-12-28(30)44(48,49)50/h7-20,51-52,55-58H,1-6H3/b25-17-,26-18+
InChIKeyADBGOTAGSIRQOG-WTHRLWDASA-N
MW804.78 g/mol
LogP11.34
Rot. Bonds7

About (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one

(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one (PubChem CID 91885607) has the molecular formula C44H38F6N2O6 and a molecular weight of 804.78 g/mol. Its IUPAC name is (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one.

Molecular Properties

Compound Name(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one
PubChem CID91885607
Molecular FormulaC44H38F6N2O6
Molecular Weight804.78 g/mol
Exact Mass804.26
IUPAC Name(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1ccccc1C(F)(F)F)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccccc1C(F)(F)F)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C44H38F6N2O6/c1-19(2)31-23-15-21(5)33(39(55)35(23)25(37(53)41(31)57)17-51-29-13-9-7-11-27(29)43(45,46)47)34-22(6)16-24-32(20(3)4)42(58)38(54)26(36(24)40(34)56)18-52-30-14-10-8-12-28(30)44(48,49)50/h7-20,51-52,55-58H,1-6H3/b25-17-,26-18+
InChIKeyADBGOTAGSIRQOG-WTHRLWDASA-N
XLogP11.34
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.78
LogP ≤ 511.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one?
The IUPAC name of (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one (CID 91885607) is (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one.
What is the SMILES notation for (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one?
The canonical SMILES for (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one is Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1ccccc1C(F)(F)F)C(=O)C(O)=C3C(C)C)/C(=C/Nc1ccccc1C(F)(F)F)C(=O)C(O)=C2C(C)C.
What is the InChIKey of (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one?
The InChIKey is ADBGOTAGSIRQOG-WTHRLWDASA-N. The full InChI is InChI=1S/C44H38F6N2O6/c1-19(2)31-23-15-21(5)33(39(55)35(23)25(37(53)41(31)57)17-51-29-13-9-7-11-27(29)43(45,46)47)34-22(6)16-24-32(20(3)4)42(58)38(54)26(36(24)40(34)56)18-52-30-14-10-8-12-28(30)44(48,49)50/h7-20,51-52,55-58H,1-6H3/b25-17-,26-18+.
What are the key properties of (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one?
(1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one has a molecular weight of 804.78 g/mol, XLogP of 11.34, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-7-[(8E)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-yl-1-[[2-(trifluoromethyl)anilino]methylidene]naphthalen-2-one is sourced from PubChem (CID 91885607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).